DFT+U

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Nihad Baro

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Apr 27, 2026, 10:13:20 AM (3 days ago) Apr 27

to cp2k

why when i use the Mulliken in DFT+U method i get this in the SCF calculation
SCF WAVEFUNCTION OPTIMIZATION

Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
1 NoMix/Diag. 0.40E+00 2.6 3.24390306 -1110.1516153134 -1.11E+03

*** WARNING in dft_plus_u.F:1468 :: DFT+U energy contibution is negative ***
*** possibly due to unphysical Mulliken charges! ***

2 Broy./Diag. 0.40E+00 4.3 2.97645132 -1123.1552875487 -1.30E+01

*** WARNING in dft_plus_u.F:1468 :: DFT+U energy contibution is negative ***
*** possibly due to unphysical Mulliken charges! ***

3 Broy./Diag. 0.40E+00 4.3 2.92722206 -1135.7426405476 -1.26E+01

*** WARNING in dft_plus_u.F:1468 :: DFT+U energy contibution is negative ***
*** possibly due to unphysical Mulliken charges! ***

4 Broy./Diag. 0.40E+00 4.3 33.48244881 -1138.3027035346 -2.56E+00

*** WARNING in dft_plus_u.F:1468 :: DFT+U energy contibution is negative ***
*** possibly due to unphysical Mulliken charges! ***
what can i do ?